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	hartrees
Energy at 0K	-676.326718
Energy at 298.15K	-676.330736
HF Energy	-676.326718
Nuclear repulsion energy	274.103222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3096	17.29
2	A'	1440	1382	108.39
3	A'	1233	1184	201.39
4	A'	998	958	194.31
5	A'	865	830	43.68
6	A'	703	675	189.26
7	A'	473	454	52.10
8	A'	395	379	29.45
9	A'	275	264	0.11
10	A"	3319	3185	6.47
11	A"	1086	1043	197.13
12	A"	847	813	9.94
13	A"	446	428	1.44
14	A"	372	357	13.59
15	A"	157	150	0.29

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.120	0.000
C2	-0.483	1.655	0.000
F3	1.466	-0.374	0.000
F4	-0.483	-0.709	1.237
F5	-0.483	-0.709	-1.237
H6	-0.591	2.201	-0.928
H7	-0.591	2.201	0.928

	P1	C2	F3	F4	F5	H6	H7
P1		1.6018	1.5726	1.5576	1.5576	2.3479	2.3479
C2	1.6018		2.8136	2.6689	2.6689	1.0823	1.0823
F3	1.5726	2.8136		2.3328	2.3328	3.4241	3.4241
F4	1.5576	2.6689	2.3328		2.4743	3.6296	2.9292
F5	1.5576	2.6689	2.3328	2.4743		2.9292	3.6296
H6	2.3479	1.0823	3.4241	3.6296	2.9292		1.8564
H7	2.3479	1.0823	3.4241	2.9292	3.6296	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	120.799	P1	C2	H7	120.799
C2	P1	F3	124.835	C2	P1	F4	115.281
C2	P1	F5	115.281	F3	P1	F4	96.359
F3	P1	F5	96.359	F4	P1	F5	105.173
H6	C2	H7	118.101

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)

using model chemistry: PBE1PBE/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	P	1.263
2	C	-0.971
3	F	-0.269
4	F	-0.263
5	F	-0.263
6	H	0.252
7	H	0.252

	x	y	z	Total
	0.052	0.363	0.000	0.367
CHELPG
AIM
ESP

	x	y	z
x	2.725	-0.653	0.000
y	-0.653	4.558	0.000
z	0.000	0.000	3.253

<r²>	112.631
(<r²>)^1/2	10.613

All results from a given calculation for PF3CH2 (phosphorane, trifluoromethylene-)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)